tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate

C15H23NO4S2 — CID 11420477

IUPACtert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate
SMILESCOc1cc(CCNC(=O)OC(C)(C)C)c(S)c(S)c1OC
InChIInChI=1S/C15H23NO4S2/c1-15(2,3)20-14(17)16-7-6-9-8-10(18-4)11(19-5)13(22)12(9)21/h8,21-22H,6-7H2,1-5H3,(H,16,17)
InChIKeyVPHMLFFJHOEVQY-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.35
Rot. Bonds5

About tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate

tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate (PubChem CID 11420477) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate
PubChem CID11420477
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Nametert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate
SMILESCOc1cc(CCNC(=O)OC(C)(C)C)c(S)c(S)c1OC
InChIInChI=1S/C15H23NO4S2/c1-15(2,3)20-14(17)16-7-6-9-8-10(18-4)11(19-5)13(22)12(9)21/h8,21-22H,6-7H2,1-5H3,(H,16,17)
InChIKeyVPHMLFFJHOEVQY-UHFFFAOYSA-N
XLogP3.35
TPSA56.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(3,4-dimethoxy-2-methylphenyl)ethyl]carbamate
CID 142979716
tert-butyl N-[2-(2-acetyl-5-hydroxy-4-methoxyphenyl)ethyl]carbamate
CID 167345934
[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate
CID 56640944
tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
CID 169468365
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
tert-butyl N-[2-(3-chloro-4,5-dimethoxyphenoxy)ethyl]carbamate
CID 142702396
methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate
CID 101093576
tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103740129
tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate
CID 91310653
tert-butyl N-[2-(3-formyl-4-methoxyphenyl)ethyl]carbamate
CID 175662154
tert-butyl N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317
tert-butyl N-[2-oxo-2-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylamino]ethyl]carbamate
CID 108916210

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate (CID 11420477) is tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate is COc1cc(CCNC(=O)OC(C)(C)C)c(S)c(S)c1OC.
What is the InChIKey of tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate?
The InChIKey is VPHMLFFJHOEVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-15(2,3)20-14(17)16-7-6-9-8-10(18-4)11(19-5)13(22)12(9)21/h8,21-22H,6-7H2,1-5H3,(H,16,17).
What are the key properties of tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate has a molecular weight of 345.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 11420477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).